ChemSpider 2D Image | MFCD11502545 | C8H12O

MFCD11502545

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID9643903

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3aS,6aS)-Hexahydro-1(2H)-pentalenon [German] [ACD/IUPAC Name]
(3aS,6aS)-Hexahydro-1(2H)-pentalenone [ACD/IUPAC Name]
(3aS,6aS)-Hexahydro-1(2H)-pentalénone [French] [ACD/IUPAC Name]
1(2H)-Pentalenone, hexahydro-, (3aS,6aS)- [ACD/Index Name]
MFCD11502545
32405-37-1 [RN]
cis-Bicyclo[3.3.0]octan-2-one
MFCD30728407
rac-(3aR,6aR)-octahydropentalen-1-one
rac-(3aR,6aR)-octahydropentalen-1-one, cis

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 201.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 68.7±10.7 °C
Index of Refraction: 1.499
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.26
ACD/KOC (pH 5.5): 209.33
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.26
ACD/KOC (pH 7.4): 209.33
Polar Surface Area: 17 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 119.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.733  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5005
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4883.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-005  atm-m3/mole
   Group Method:   5.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -2.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6953
   Biowin2 (Non-Linear Model)     :   0.6883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5840
   Biowin6 (MITI Non-Linear Model):   0.6677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0770
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  89.6 Pa (0.672 mm Hg)
  Log Koa (Koawin est  ): 4.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  4.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  3.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6852 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.48
      Log Koc:  1.703 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.460 (BCF = 2.885)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      120.2  hours   (5.008 days)
    Half-Life from Model Lake :       1405  hours   (58.53 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            18.8         1000       
   Water     38              360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 379 hr

Click to predict properties on the Chemicalize site


Advertisement